# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 04:31:21 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: (4R)-6-(1-tert-butyl-1H-pyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CC(=O)Nc2cccc(c3cnn(c3)C(C)(C)C)c2N1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 58N  58N  (4R)-6-(1-tert-butyl-1H-pyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one  ligand  44  22  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_58N
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 58N  CAT  C  CH3   0  -0.603  -4.9351  -0.3864   1.7250
 58N  CAS  C  CT    0   0.045  -4.6798  -0.1698   0.2339
 58N  CAU  C  CH3   0  -0.619  -5.3663  -1.2581  -0.5865
 58N  CAV  C  CH3   0  -0.645  -5.2033   1.1947  -0.2024
 58N  NAQ  N  NR5   0  -0.278  -3.2267  -0.2333  -0.0059
 58N  CAR  C  CR15  0   0.064  -2.3468   0.7796  -0.0183
 58N  NAP  N  N     0  -0.276  -2.6180  -1.4149  -0.0717
 58N  CAO  C  CR15  0  -0.063  -1.3286  -1.1548  -0.1401
 58N  CAN  C  CR5   0  -0.152  -1.0775   0.2338  -0.1151
 58N  CAJ  C  CR6   0   0.081   0.1703   0.9959  -0.1910
 58N  CAE  C  CR6   0   0.139   1.4153   0.4462   0.1432
 58N  NAD  N  NH1   0  -0.645   1.5198  -0.8938   0.5916
 58N  CAC  C  CH1   0  -0.109   2.1630  -1.8205  -0.3380
 58N  CAH  C  CH3   0  -0.651   2.4926  -3.1032   0.4066
 58N  CAB  C  CH2   0  -0.590   3.4051  -1.2205  -1.0313
 58N  CAA  C  C     0   0.492   4.3060  -0.4903  -0.0690
 58N  OAI  O  O     0  -0.461   5.4013  -0.9016   0.2759
 58N  NAG  N  NH1   0  -0.706   3.8152   0.6879   0.4030
 58N  CAF  C  CR6   0   0.360   2.5665   1.2461   0.0791
 58N  CAM  C  CR16  0  -0.314   2.4883   2.5884  -0.2638
 58N  CAL  C  CR16  0  -0.206   1.2540   3.1341  -0.5780
 58N  CAK  C  CR16  0  -0.345   0.1183   2.3455  -0.5601
 58N  H1   H  HCH3  0   0.224  -6.0068  -0.3824   1.9263
 58N  H2   H  HCH3  0   0.240  -4.5336  -1.3451   2.0547
 58N  H3   H  HCH3  0   0.229  -4.4776   0.4041   2.3219
 58N  H4   H  HCH3  0   0.233  -5.1639  -1.1389  -1.6517
 58N  H5   H  HCH3  0   0.241  -5.0527  -2.2549  -0.2842
 58N  H6   H  HCH3  0   0.221  -6.4440  -1.1846  -0.4396
 58N  H7   H  HCH3  0   0.226  -4.7724   2.0152   0.3717
 58N  H8   H  HCH3  0   0.239  -5.0158   1.3735  -1.2616
 58N  H9   H  HCH3  0   0.241  -6.2807   1.2275  -0.0435
 58N  H10  H  HCR5  0   0.256  -2.6541   1.8085   0.0578
 58N  H11  H  HCR5  0   0.248  -0.6235  -1.9646  -0.2166
 58N  H12  H  HNH1  0   0.339   2.0244  -0.9094   1.4728
 58N  H13  H  HCH1  0   0.243   1.4491  -2.0567  -1.1332
 58N  H14  H  HCH3  0   0.239   1.5929  -3.5424   0.8378
 58N  H15  H  HCH3  0   0.232   2.9396  -3.8347  -0.2655
 58N  H16  H  HCH3  0   0.217   3.2012  -2.9213   1.2182
 58N  H17  H  HCH2  0   0.265   3.9739  -2.0121  -1.5183
 58N  H18  H  HCH2  0   0.274   3.0825  -0.5292  -1.8147
 58N  H19  H  HNH1  0   0.376   4.4378   1.2361   0.9802
 58N  H20  H  HCR6  0   0.240   3.3854   3.1931  -0.3025
 58N  H21  H  HCR6  0   0.241   1.1815   4.1766  -0.8581
 58N  H22  H  HCR6  0   0.219  -0.8292   2.7877  -0.8392

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 58N  OAI  CAA  double    1.220  0.020  1.220
 58N  NAG  CAA  single    1.361  0.020  1.361
 58N  NAG  CAF  single    1.406  0.020  1.406
 58N  CAM  CAF  aromatic  1.388  0.020  1.388
 58N  CAM  CAL  aromatic  1.386  0.020  1.386
 58N  CAA  CAB  single    1.507  0.020  1.507
 58N  CAF  CAE  aromatic  1.403  0.020  1.403
 58N  CAL  CAK  aromatic  1.383  0.020  1.383
 58N  CAB  CAC  single    1.544  0.020  1.544
 58N  CAE  NAD  single    1.417  0.020  1.417
 58N  CAE  CAJ  aromatic  1.401  0.020  1.401
 58N  CAK  CAJ  aromatic  1.400  0.020  1.400
 58N  CAC  CAH  single    1.519  0.020  1.519
 58N  CAC  NAD  single    1.462  0.020  1.462
 58N  CAJ  CAN  single    1.464  0.020  1.464
 58N  CAN  CAR  aromatic  1.385  0.020  1.385
 58N  CAN  CAO  aromatic  1.411  0.020  1.411
 58N  CAR  NAQ  aromatic  1.342  0.020  1.342
 58N  CAO  NAP  aromatic  1.317  0.020  1.317
 58N  NAQ  NAP  aromatic  1.331  0.020  1.331
 58N  NAQ  CAS  single    1.474  0.020  1.474
 58N  CAU  CAS  single    1.526  0.020  1.526
 58N  CAS  CAV  single    1.525  0.020  1.525
 58N  CAS  CAT  single    1.528  0.020  1.528
 58N  CAT  H1   single    0.970  0.020  1.090
 58N  CAT  H2   single    0.970  0.020  1.090
 58N  CAT  H3   single    0.970  0.020  1.090
 58N  CAU  H4   single    0.970  0.020  1.090
 58N  CAU  H5   single    0.970  0.020  1.090
 58N  CAU  H6   single    0.970  0.020  1.090
 58N  CAV  H7   single    0.970  0.020  1.090
 58N  CAV  H8   single    0.970  0.020  1.090
 58N  CAV  H9   single    0.970  0.020  1.090
 58N  CAR  H10  single    0.930  0.020  1.080
 58N  CAO  H11  single    0.930  0.020  1.080
 58N  NAD  H12  single    0.890  0.020  1.040
 58N  CAC  H13  single    0.970  0.020  1.090
 58N  CAH  H14  single    0.970  0.020  1.090
 58N  CAH  H15  single    0.970  0.020  1.090
 58N  CAH  H16  single    0.970  0.020  1.090
 58N  CAB  H17  single    0.970  0.020  1.090
 58N  CAB  H18  single    0.970  0.020  1.090
 58N  NAG  H19  single    0.860  0.020  1.020
 58N  CAM  H20  single    0.930  0.020  1.080
 58N  CAL  H21  single    0.930  0.020  1.080
 58N  CAK  H22  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 58N  H3   CAT  H2   108.49  3.000
 58N  H3   CAT  H1   107.97  3.000
 58N  H2   CAT  H1   108.01  3.000
 58N  H3   CAT  CAS  111.16  3.000
 58N  H2   CAT  CAS  110.98  3.000
 58N  H1   CAT  CAS  110.11  3.000
 58N  NAQ  CAS  CAV  109.29  3.000
 58N  CAV  CAS  CAU  109.26  3.000
 58N  NAQ  CAS  CAU  108.98  3.000
 58N  CAV  CAS  CAT  110.40  3.000
 58N  CAU  CAS  CAT  110.39  3.000
 58N  NAQ  CAS  CAT  108.50  3.000
 58N  H6   CAU  H5   108.02  3.000
 58N  H6   CAU  H4   107.91  3.000
 58N  H5   CAU  H4   108.54  3.000
 58N  H6   CAU  CAS  108.92  3.000
 58N  H5   CAU  CAS  111.99  3.000
 58N  H4   CAU  CAS  111.33  3.000
 58N  H9   CAV  H8   107.86  3.000
 58N  H9   CAV  H7   106.94  3.000
 58N  H8   CAV  H7   108.68  3.000
 58N  H9   CAV  CAS  108.94  3.000
 58N  H8   CAV  CAS  111.44  3.000
 58N  H7   CAV  CAS  112.77  3.000
 58N  NAP  NAQ  CAR  111.70  3.000
 58N  NAP  NAQ  CAS  119.81  3.000
 58N  CAR  NAQ  CAS  127.99  3.000
 58N  H10  CAR  CAN  130.03  3.000
 58N  H10  CAR  NAQ  122.25  3.000
 58N  CAN  CAR  NAQ  107.71  3.000
 58N  CAO  NAP  NAQ  105.96  3.000
 58N  H11  CAO  CAN  128.68  3.000
 58N  H11  CAO  NAP  119.76  3.000
 58N  CAN  CAO  NAP  111.56  3.000
 58N  CAJ  CAN  CAO  131.52  3.000
 58N  CAO  CAN  CAR  103.06  3.000
 58N  CAJ  CAN  CAR  125.42  3.000
 58N  CAK  CAJ  CAE  118.29  3.000
 58N  CAK  CAJ  CAN  118.93  3.000
 58N  CAE  CAJ  CAN  122.73  3.000
 58N  CAF  CAE  NAD  119.54  3.000
 58N  NAD  CAE  CAJ  120.80  3.000
 58N  CAF  CAE  CAJ  119.63  3.000
 58N  H12  NAD  CAC  108.87  3.000
 58N  H12  NAD  CAE  109.01  3.000
 58N  CAC  NAD  CAE  115.52  3.000
 58N  H13  CAC  CAB  106.40  3.000
 58N  H13  CAC  CAH  108.38  3.000
 58N  CAB  CAC  CAH  111.95  3.000
 58N  H13  CAC  NAD  108.17  3.000
 58N  CAH  CAC  NAD  108.60  3.000
 58N  CAB  CAC  NAD  113.15  3.000
 58N  H16  CAH  H15  107.69  3.000
 58N  H16  CAH  H14  107.97  3.000
 58N  H15  CAH  H14  108.19  3.000
 58N  H16  CAH  CAC  111.36  3.000
 58N  H15  CAH  CAC  110.71  3.000
 58N  H14  CAH  CAC  110.79  3.000
 58N  H18  CAB  H17  107.04  3.000
 58N  H18  CAB  CAA  109.12  3.000
 58N  H17  CAB  CAA  108.98  3.000
 58N  H18  CAB  CAC  109.27  3.000
 58N  H17  CAB  CAC  109.77  3.000
 58N  CAA  CAB  CAC  112.49  3.000
 58N  NAG  CAA  OAI  121.18  3.000
 58N  NAG  CAA  CAB  115.17  3.000
 58N  OAI  CAA  CAB  123.65  3.000
 58N  H19  NAG  CAF  117.61  3.000
 58N  H19  NAG  CAA  116.46  3.000
 58N  CAF  NAG  CAA  125.76  3.000
 58N  CAM  CAF  NAG  119.41  3.000
 58N  CAM  CAF  CAE  121.10  3.000
 58N  NAG  CAF  CAE  119.47  3.000
 58N  H20  CAM  CAL  120.67  3.000
 58N  H20  CAM  CAF  120.17  3.000
 58N  CAL  CAM  CAF  119.16  3.000
 58N  H21  CAL  CAK  119.86  3.000
 58N  H21  CAL  CAM  119.86  3.000
 58N  CAK  CAL  CAM  120.27  3.000
 58N  H22  CAK  CAL  118.86  3.000
 58N  H22  CAK  CAJ  119.63  3.000
 58N  CAL  CAK  CAJ  121.51  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 58N  CONST_01  CAJ  CAN  CAR  NAQ   180.00   0.0  0
 58N  CONST_02  CAO  CAN  CAR  NAQ     0.00   0.0  0
 58N  CONST_03  CAN  CAO  NAP  NAQ     0.00   0.0  0
 58N  CONST_06  NAP  CAO  CAN  CAR     0.00   0.0  0
 58N  CONST_07  CAO  NAP  NAQ  CAR     0.00   0.0  0
 58N  CONST_08  CAJ  CAN  CAO  NAP   180.00   0.0  0
 58N  CONST_09  CAN  CAR  NAQ  NAP     0.00   0.0  0
 58N  CONST_12  CAL  CAK  CAJ  CAN   180.00   0.0  0
 58N  CONST_13  CAM  CAL  CAK  CAJ     0.00   0.0  0
 58N  CONST_14  CAL  CAK  CAJ  CAE     0.00   0.0  0
 58N  CONST_15  CAK  CAL  CAM  CAF     0.00   0.0  0
 58N  CONST_16  CAN  CAR  NAQ  CAS   180.00   0.0  0
 58N  CONST_17  CAO  NAP  NAQ  CAS   180.00   0.0  0
 58N  CONST_18  H11  CAO  NAP  NAQ   180.00   0.0  0
 58N  CONST_19  H10  CAR  NAQ  NAP   180.00   0.0  0
 58N  CONST_20  H22  CAK  CAJ  CAN     0.00   0.0  0
 58N  CONST_21  H21  CAL  CAK  CAJ   180.00   0.0  0
 58N  CONST_22  H20  CAM  CAL  CAK   180.00   0.0  0
 58N  Var_01    CAR  NAQ  CAS  CAT   -92.32  30.0  2
 58N  Var_02    H4   CAU  CAS  NAQ   -58.88  30.0  3
 58N  Var_03    H7   CAV  CAS  NAQ   -62.69  30.0  3
 58N  Var_04    H1   CAT  CAS  NAQ  -177.85  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 58N  chir_01  CAC  CAB  CAH  NAD  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 58N  plan-1  CAS  0.020
 58N  plan-1  NAQ  0.020
 58N  plan-1  CAR  0.020
 58N  plan-1  NAP  0.020
 58N  plan-1  CAO  0.020
 58N  plan-1  CAN  0.020
 58N  plan-1  CAJ  0.020
 58N  plan-1  H10  0.020
 58N  plan-1  H11  0.020
 58N  plan-2  CAN  0.020
 58N  plan-2  CAJ  0.020
 58N  plan-2  CAE  0.020
 58N  plan-2  NAD  0.020
 58N  plan-2  NAG  0.020
 58N  plan-2  CAF  0.020
 58N  plan-2  CAM  0.020
 58N  plan-2  CAL  0.020
 58N  plan-2  CAK  0.020
 58N  plan-2  H20  0.020
 58N  plan-2  H21  0.020
 58N  plan-2  H22  0.020
 58N  plan-3  CAB  0.020
 58N  plan-3  CAA  0.020
 58N  plan-3  OAI  0.020
 58N  plan-3  NAG  0.020
 58N  plan-3  CAF  0.020
 58N  plan-3  H19  0.020

